N-[(5-{[3-(furan-2-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide

• ChemBase编号: 534635
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(c2occc2)ccc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H26N4O3/c1-28-16-22(27)23-13-19-12-20-15-25(8-4-9-26(20)24-19)14-17-5-2-6-18(11-17)21-7-3-10-29-21/h2-3,5-7,10-12H,4,8-9,13-16H2,1H3,(H,23,27)
• InChIKey: ZYRMXOGJHMMZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(furan-2-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide
• IUPAC传统名: N-[(5-{[3-(furan-2-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide
• 别名: N-({5-[3-(2-furyl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.231949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49873438
• LogD (pH = 7.4): 1.1133077
• Log P: 1.434849
• 摩尔折射率: 122.2661 cm^3
• 极化性: 43.726574 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.92
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7